data_35J # _chem_comp.id 35J _chem_comp.name "N-(pyridin-3-ylmethyl)thioformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-19 _chem_comp.pdbx_modified_date 2015-09-25 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 152.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 35J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4TRF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 35J CAJ C1 C 0 1 N N N -5.919 59.202 115.356 -2.645 -0.009 -0.916 CAJ 35J 1 35J SAB S1 S 0 1 N N N -4.941 60.503 115.496 -3.514 0.008 0.427 SAB 35J 2 35J NAI N1 N 0 1 N N N -6.426 58.623 116.454 -1.299 -0.015 -0.848 NAI 35J 3 35J CAG C2 C 0 1 N N N -6.131 59.123 117.804 -0.632 -0.006 0.456 CAG 35J 4 35J CAK C3 C 0 1 Y N N -5.933 58.049 118.664 0.862 -0.015 0.255 CAK 35J 5 35J CAE C4 C 0 1 Y N N -4.863 57.185 118.460 1.551 -1.215 0.168 CAE 35J 6 35J CAC C5 C 0 1 Y N N -4.659 56.108 119.316 2.924 -1.175 -0.017 CAC 35J 7 35J CAD C6 C 0 1 Y N N -5.526 55.890 120.381 3.557 0.050 -0.107 CAD 35J 8 35J NAH N2 N 0 1 Y N N -6.605 56.757 120.590 2.869 1.172 -0.020 NAH 35J 9 35J CAF C7 C 0 1 Y N N -6.805 57.839 119.726 1.561 1.173 0.151 CAF 35J 10 35J H1 H1 H 0 1 N N N -6.157 58.808 114.379 -3.138 -0.020 -1.877 H1 35J 11 35J H3 H3 H 0 1 N N N -5.222 59.742 117.775 -0.919 0.891 1.005 H3 35J 12 35J H4 H4 H 0 1 N N N -6.976 59.729 118.163 -0.928 -0.889 1.022 H4 35J 13 35J H5 H5 H 0 1 N N N -4.188 57.351 117.634 1.030 -2.158 0.243 H5 35J 14 35J H6 H6 H 0 1 N N N -3.826 55.440 119.153 3.493 -2.090 -0.089 H6 35J 15 35J H7 H7 H 0 1 N N N -5.367 55.054 121.046 4.626 0.090 -0.251 H7 35J 16 35J H8 H8 H 0 1 N N N -7.636 58.510 119.884 1.031 2.112 0.214 H8 35J 17 35J H2 H2 H 0 1 N N N -7.023 57.827 116.351 -0.773 -0.025 -1.663 H2 35J 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 35J CAJ SAB DOUB N N 1 35J CAJ NAI SING N N 2 35J NAI CAG SING N N 3 35J CAG CAK SING N N 4 35J CAE CAK DOUB Y N 5 35J CAE CAC SING Y N 6 35J CAK CAF SING Y N 7 35J CAC CAD DOUB Y N 8 35J CAF NAH DOUB Y N 9 35J CAD NAH SING Y N 10 35J CAJ H1 SING N N 11 35J CAG H3 SING N N 12 35J CAG H4 SING N N 13 35J CAE H5 SING N N 14 35J CAC H6 SING N N 15 35J CAD H7 SING N N 16 35J CAF H8 SING N N 17 35J NAI H2 SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 35J SMILES ACDLabs 12.01 S=CNCc1cccnc1 35J InChI InChI 1.03 "InChI=1S/C7H8N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4,6H,5H2,(H,9,10)" 35J InChIKey InChI 1.03 HIZAQBZIUYYGKR-UHFFFAOYSA-N 35J SMILES_CANONICAL CACTVS 3.385 S=CNCc1cccnc1 35J SMILES CACTVS 3.385 S=CNCc1cccnc1 35J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)CNC=S" 35J SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)CNC=S" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 35J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(pyridin-3-ylmethyl)thioformamide" 35J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(pyridin-3-ylmethyl)methanethioamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 35J "Create component" 2014-06-19 RCSB 35J "Modify descriptor" 2014-09-05 RCSB 35J "Initial release" 2015-09-30 RCSB #